(6Z)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-chlorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C26H17Cl2FN4O3S — CID 6306342

About (6Z)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-chlorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6Z)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-chlorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 6306342) has the molecular formula C26H17Cl2FN4O3S and a molecular weight of 555.42 g/mol. Its IUPAC name is (6Z)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-chlorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-chlorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 6306342
• Molecular Formula: C26H17Cl2FN4O3S
• Molecular Weight: 555.42 g/mol
• Exact Mass: 554.04
• IUPAC Name: (6Z)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-chlorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C/c2cc(Cl)c(OCc3ccccc3F)c(OC)c2)/C(=O)N=C2SC(c3ccccc3Cl)=NN2/1
• InChI: InChI=1S/C26H17Cl2FN4O3S/c1-35-21-12-14(11-19(28)22(21)36-13-15-6-2-5-9-20(15)29)10-17-23(30)33-26(31-24(17)34)37-25(32-33)16-7-3-4-8-18(16)27/h2-12,30H,13H2,1H3/b17-10-,30-23-
• InChIKey: YJNZCZAMCZYJRL-YDNLAWQDSA-N
• XLogP: 6.39
• TPSA: 87.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.42
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-chlorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6Z)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-chlorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 6306342) is (6Z)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-chlorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for (6Z)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-chlorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for (6Z)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-chlorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cc(Cl)c(OCc3ccccc3F)c(OC)c2)/C(=O)N=C2SC(c3ccccc3Cl)=NN2/1.

What is the InChIKey of (6Z)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-chlorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is YJNZCZAMCZYJRL-YDNLAWQDSA-N. The full InChI is InChI=1S/C26H17Cl2FN4O3S/c1-35-21-12-14(11-19(28)22(21)36-13-15-6-2-5-9-20(15)29)10-17-23(30)33-26(31-24(17)34)37-25(32-33)16-7-3-4-8-18(16)27/h2-12,30H,13H2,1H3/b17-10-,30-23-.

What are the key properties of (6Z)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-chlorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

(6Z)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-chlorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 555.42 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-chlorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 6306342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).